CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102951_s0_p0 (3059)

Formula C₁₂H₂₉N₇

MW 271.41

InChIKey QYNXGZZNVXHPLT-ZGEAEWGTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 0

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP -0.95

logP 2.6555

PSA 135.83

MR 80.7993

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.25205

PM7_Total_Energy_ev -3168.18161

PM7_Electronic_Energy_ev -21121.73503

PM7_Dipole_Debye 4.55837

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev 1.815

PM7_COSMO_Area_square_ang 365.77

PM7_COSMO_Volue_cubic_ang 374.47

PM7_Electron_Affinity_ev -1.815

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 10.757

PM7_Global_Hardness_ev 5.3785

PM7_Global_Softness_ev 0.1859254438969973

PM7_Chemical_Potential_ev -3.5635

PM7_Electronigativity_ev 3.5635

PM7_Back_Donation_Energy_ev -1.344625

PM7_Electrophilicity_ev 1.180490122710793

OPENEYE_Name 1-[5-(5-guanidinopentylamino)pentyl]guanidine

SMILES C(=N)(N)NCCCCCNCCCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCCNCCCCCNC(=N)N

InChI 1/C12H29N7/c13-11(14)18-9-5-1-3-7-17-8-4-2-6-10-19-12(15)16/h17H,1-10H2,(H4,13,14,18)(H4,15,16,19)/f/h13,15,18-19H,14,16H2

InChI_3D 1S/C12H29N7/c13-11(14)18-9-5-1-3-7-17-8-4-2-6-10-19-12(15)16/h17H,1-10H2,(H4,13,14,18)(H4,15,16,19)

AuxInfo 1/1/N:3,4,7,8,5,6,11,12,9,10,1,2,13,15,14,16,19,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(18,19)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(18,19)/rA:48nCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;w1;w2;s1;s2;s1s9;s2s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;-1.5,11.2583,0;1,3.4641,0;1,8.6603,0;.5,2.5981,0;.5,9.5263,0;1.5,4.3301,0;1.5,7.7942,0;0,1.7321,0;0,10.3923,0;2,5.1962,0;2,6.9282,0;1,0,0;-2,10.3923,0;-.5,-.866,0;-2,12.1244,0;-.5,.866,0;-.5,11.2583,0;2.5,6.0622,0;.567,3.7141,0;1.433,3.2141,0;1.433,8.9103,0;.567,8.4103,0;.933,2.3481,0;.067,2.8481,0;.067,9.2763,0;.933,9.7763,0;1.067,4.5801,0;1.933,4.0801,0;1.933,8.0442,0;1.067,7.5442,0;.433,1.4821,0;-.433,1.9821,0;-.433,10.1423,0;.433,10.6423,0;1.567,5.4462,0;2.433,4.9462,0;2.433,7.1782,0;1.567,6.6782,0;1.25,.433,0;-1.75,9.9593,0;-.25,-1.299,0;-1,-.866,0;-2.5,12.1244,0;-1.75,12.5574,0;-1,.866,0;-.25,11.6913,0;3,6.0622,0;

Duplicates CHEMBL102951_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p0.sdf

Formula	C₁₂H₂₉N₇
MW	271.41
InChIKey	QYNXGZZNVXHPLT-ZGEAEWGTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	0
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	-0.95
logP	2.6555
PSA	135.83
MR	80.7993
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.25205
PM7_Total_Energy_ev	-3168.18161
PM7_Electronic_Energy_ev	-21121.73503
PM7_Dipole_Debye	4.55837
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	1.815
PM7_COSMO_Area_square_ang	365.77
PM7_COSMO_Volue_cubic_ang	374.47
PM7_Electron_Affinity_ev	-1.815
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	10.757
PM7_Global_Hardness_ev	5.3785
PM7_Global_Softness_ev	0.1859254438969973
PM7_Chemical_Potential_ev	-3.5635
PM7_Electronigativity_ev	3.5635
PM7_Back_Donation_Energy_ev	-1.344625
PM7_Electrophilicity_ev	1.180490122710793
OPENEYE_Name	1-[5-(5-guanidinopentylamino)pentyl]guanidine
SMILES	C(=N)(N)NCCCCCNCCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCCNCCCCCNC(=N)N
InChI	1/C12H29N7/c13-11(14)18-9-5-1-3-7-17-8-4-2-6-10-19-12(15)16/h17H,1-10H2,(H4,13,14,18)(H4,15,16,19)/f/h13,15,18-19H,14,16H2
InChI_3D	1S/C12H29N7/c13-11(14)18-9-5-1-3-7-17-8-4-2-6-10-19-12(15)16/h17H,1-10H2,(H4,13,14,18)(H4,15,16,19)
AuxInfo	1/1/N:3,4,7,8,5,6,11,12,9,10,1,2,13,15,14,16,19,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(18,19)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,15)(14,16)(18,19)/rA:48nCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;w1;w2;s1;s2;s1s9;s2s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;/rC:;-1.5,11.2583,0;1,3.4641,0;1,8.6603,0;.5,2.5981,0;.5,9.5263,0;1.5,4.3301,0;1.5,7.7942,0;0,1.7321,0;0,10.3923,0;2,5.1962,0;2,6.9282,0;1,0,0;-2,10.3923,0;-.5,-.866,0;-2,12.1244,0;-.5,.866,0;-.5,11.2583,0;2.5,6.0622,0;.567,3.7141,0;1.433,3.2141,0;1.433,8.9103,0;.567,8.4103,0;.933,2.3481,0;.067,2.8481,0;.067,9.2763,0;.933,9.7763,0;1.067,4.5801,0;1.933,4.0801,0;1.933,8.0442,0;1.067,7.5442,0;.433,1.4821,0;-.433,1.9821,0;-.433,10.1423,0;.433,10.6423,0;1.567,5.4462,0;2.433,4.9462,0;2.433,7.1782,0;1.567,6.6782,0;1.25,.433,0;-1.75,9.9593,0;-.25,-1.299,0;-1,-.866,0;-2.5,12.1244,0;-1.75,12.5574,0;-1,.866,0;-.25,11.6913,0;3,6.0622,0;
Duplicates	CHEMBL102951_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102951_s0_p0.sdf